tert-butyl (1R,2S,3S,7S)-7-[[(1S)-1-amino-2-[4-(4-ethylsulfonylphenyl)-2-fluorophenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]oct-4-ene-6-carboxylate

C30H36FN3O5S — CID 144701031

IUPACtert-butyl (1R,2S,3S,7S)-7-[[(1S)-1-amino-2-[4-(4-ethylsulfonylphenyl)-2-fluorophenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]oct-4-ene-6-carboxylate
SMILESCCS(=O)(=O)c1ccc(-c2ccc(C[C@@H](N)NC(=O)[C@@H]3[C@@H]4CC(=C5[C@H]4[C@@H]5C)N3C(=O)OC(C)(C)C)c(F)c2)cc1
InChIInChI=1S/C30H36FN3O5S/c1-6-40(37,38)20-11-9-17(10-12-20)18-7-8-19(22(31)13-18)14-24(32)33-28(35)27-21-15-23(26-16(2)25(21)26)34(27)29(36)39-30(3,4)5/h7-13,16,21,24-25,27H,6,14-15,32H2,1-5H3,(H,33,35)/t16-,21+,24-,25-,27-/m0/s1
InChIKeyNGBBSJKILDXULS-MTRJTAQMSA-N
MW569.70 g/mol
LogP4.39
Rot. Bonds7

About tert-butyl (1R,2S,3S,7S)-7-[[(1S)-1-amino-2-[4-(4-ethylsulfonylphenyl)-2-fluorophenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]oct-4-ene-6-carboxylate

tert-butyl (1R,2S,3S,7S)-7-[[(1S)-1-amino-2-[4-(4-ethylsulfonylphenyl)-2-fluorophenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]oct-4-ene-6-carboxylate (PubChem CID 144701031) has the molecular formula C30H36FN3O5S and a molecular weight of 569.70 g/mol. Its IUPAC name is tert-butyl (1R,2S,3S,7S)-7-[[(1S)-1-amino-2-[4-(4-ethylsulfonylphenyl)-2-fluorophenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]oct-4-ene-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,3S,7S)-7-[[(1S)-1-amino-2-[4-(4-ethylsulfonylphenyl)-2-fluorophenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]oct-4-ene-6-carboxylate
PubChem CID144701031
Molecular FormulaC30H36FN3O5S
Molecular Weight569.70 g/mol
Exact Mass569.24
IUPAC Nametert-butyl (1R,2S,3S,7S)-7-[[(1S)-1-amino-2-[4-(4-ethylsulfonylphenyl)-2-fluorophenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]oct-4-ene-6-carboxylate
SMILESCCS(=O)(=O)c1ccc(-c2ccc(C[C@@H](N)NC(=O)[C@@H]3[C@@H]4CC(=C5[C@H]4[C@@H]5C)N3C(=O)OC(C)(C)C)c(F)c2)cc1
InChIInChI=1S/C30H36FN3O5S/c1-6-40(37,38)20-11-9-17(10-12-20)18-7-8-19(22(31)13-18)14-24(32)33-28(35)27-21-15-23(26-16(2)25(21)26)34(27)29(36)39-30(3,4)5/h7-13,16,21,24-25,27H,6,14-15,32H2,1-5H3,(H,33,35)/t16-,21+,24-,25-,27-/m0/s1
InChIKeyNGBBSJKILDXULS-MTRJTAQMSA-N
XLogP4.39
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.70
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,3S,7S)-7-[[(1S)-1-amino-2-[4-(4-ethylsulfonylphenyl)-2-fluorophenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]oct-4-ene-6-carboxylate?
The IUPAC name of tert-butyl (1R,2S,3S,7S)-7-[[(1S)-1-amino-2-[4-(4-ethylsulfonylphenyl)-2-fluorophenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]oct-4-ene-6-carboxylate (CID 144701031) is tert-butyl (1R,2S,3S,7S)-7-[[(1S)-1-amino-2-[4-(4-ethylsulfonylphenyl)-2-fluorophenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]oct-4-ene-6-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,3S,7S)-7-[[(1S)-1-amino-2-[4-(4-ethylsulfonylphenyl)-2-fluorophenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]oct-4-ene-6-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,3S,7S)-7-[[(1S)-1-amino-2-[4-(4-ethylsulfonylphenyl)-2-fluorophenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]oct-4-ene-6-carboxylate is CCS(=O)(=O)c1ccc(-c2ccc(C[C@@H](N)NC(=O)[C@@H]3[C@@H]4CC(=C5[C@H]4[C@@H]5C)N3C(=O)OC(C)(C)C)c(F)c2)cc1.
What is the InChIKey of tert-butyl (1R,2S,3S,7S)-7-[[(1S)-1-amino-2-[4-(4-ethylsulfonylphenyl)-2-fluorophenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]oct-4-ene-6-carboxylate?
The InChIKey is NGBBSJKILDXULS-MTRJTAQMSA-N. The full InChI is InChI=1S/C30H36FN3O5S/c1-6-40(37,38)20-11-9-17(10-12-20)18-7-8-19(22(31)13-18)14-24(32)33-28(35)27-21-15-23(26-16(2)25(21)26)34(27)29(36)39-30(3,4)5/h7-13,16,21,24-25,27H,6,14-15,32H2,1-5H3,(H,33,35)/t16-,21+,24-,25-,27-/m0/s1.
What are the key properties of tert-butyl (1R,2S,3S,7S)-7-[[(1S)-1-amino-2-[4-(4-ethylsulfonylphenyl)-2-fluorophenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]oct-4-ene-6-carboxylate?
tert-butyl (1R,2S,3S,7S)-7-[[(1S)-1-amino-2-[4-(4-ethylsulfonylphenyl)-2-fluorophenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]oct-4-ene-6-carboxylate has a molecular weight of 569.70 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,3S,7S)-7-[[(1S)-1-amino-2-[4-(4-ethylsulfonylphenyl)-2-fluorophenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]oct-4-ene-6-carboxylate is sourced from PubChem (CID 144701031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).